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PostPosted: Sat Apr 19, 2014 4:28 pm 
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Joined: Sat Apr 19, 2014 4:18 pm
Posts: 5
I was having problems running autodock through ADT, and based on some information posted I uninstalled/reinstalled MGL tools. However, now I cannot even run autogrid.

When I click Grid -> Macromolecule -> Choose (protein) -> Select Molecule

I get a question about preserving charges. Whether I select yes or no, I get the following error:

Python 2.5.2 (r252:60911, Feb 21 2008, 13:11:45) [MSC v.1310 32 bit (Intel)] on win32
Type "copyright", "credits" or "license()" for more information.

****************************************************************
Personal firewall software may warn about the connection IDLE
makes to its subprocess using this computer's internal loopback
interface. This connection is not visible on any external
interface and no data is sent to or received from the Internet.
****************************************************************

IDLE 1.2.2 ==== No Subprocess ====
>>> ERROR *********************************************
Traceback (most recent call last):
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\Pmv\editCommands.py", line 3579, in doit
chs = Numeric.sum(item.atoms.charge)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\MolKit\molecule.py", line 136, in __getattr__
res.append(a._charges[a.chargeSet])
KeyError: None
ERROR *********************************************
Traceback (most recent call last):
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autogpfCommands.py", line 4334, in doit
errCharge, resList = checkMolCharges(mol, self.vf)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autotorsCommands.py", line 204, in checkMolCharges
totalCharge,resList = vf.checkResCharges(mol, topCommand=0)
ValueError: too many values to unpack

Any suggestions for how to fix this problem?

Thanks,


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